(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid

C24H39N5O7 — CID 24876130

IUPAC(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H28N4O4.C9H11NO3/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);1-4,8,11H,5,10H2,(H,12,13)/t9-,10+,11+,12-,13+;/m0./s1
InChIKeyYCSFICBVMGGGAQ-BMIRNUAISA-N
MW509.60 g/mol
LogP-0.00
Rot. Bonds10

About (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid

(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 24876130) has the molecular formula C24H39N5O7 and a molecular weight of 509.60 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
PubChem CID24876130
Molecular FormulaC24H39N5O7
Molecular Weight509.60 g/mol
Exact Mass509.28
IUPAC Name(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H28N4O4.C9H11NO3/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);1-4,8,11H,5,10H2,(H,12,13)/t9-,10+,11+,12-,13+;/m0./s1
InChIKeyYCSFICBVMGGGAQ-BMIRNUAISA-N
XLogP-0.00
TPSA234.58 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 5-0.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 174580183
bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 67902185
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid (CID 24876130) is (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid is CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N.NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is YCSFICBVMGGGAQ-BMIRNUAISA-N. The full InChI is InChI=1S/C15H28N4O4.C9H11NO3/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);1-4,8,11H,5,10H2,(H,12,13)/t9-,10+,11+,12-,13+;/m0./s1.
What are the key properties of (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid?
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 509.60 g/mol, XLogP of -0.00, 10 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 24876130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).