(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine

C27H40N6O8 — CID 89106857

IUPAC(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
SMILESNC(N)=NCCC[C@H](N)C(=O)O.NCCc1ccccc1.N[C@@H](CCC(=O)O)C(=O)Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H15NO6.C8H11N.C6H14N4O2/c14-10(5-6-11(15)16)13(19)20-9-3-1-8(2-4-9)7-12(17)18;9-7-6-8-4-2-1-3-5-8;7-4(5(11)12)2-1-3-10-6(8)9/h1-4,10H,5-7,14H2,(H,15,16)(H,17,18);1-5H,6-7,9H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-;;4-/m0.0/s1
InChIKeyNHNMVAAGGHBKSZ-LZQRVENASA-N
MW576.65 g/mol
LogP0.05
Rot. Bonds14

About (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine

(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine (PubChem CID 89106857) has the molecular formula C27H40N6O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine.

Molecular Properties

Compound Name(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
PubChem CID89106857
Molecular FormulaC27H40N6O8
Molecular Weight576.65 g/mol
Exact Mass576.29
IUPAC Name(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
SMILESNC(N)=NCCC[C@H](N)C(=O)O.NCCc1ccccc1.N[C@@H](CCC(=O)O)C(=O)Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H15NO6.C8H11N.C6H14N4O2/c14-10(5-6-11(15)16)13(19)20-9-3-1-8(2-4-9)7-12(17)18;9-7-6-8-4-2-1-3-5-8;7-4(5(11)12)2-1-3-10-6(8)9/h1-4,10H,5-7,14H2,(H,15,16)(H,17,18);1-5H,6-7,9H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-;;4-/m0.0/s1
InChIKeyNHNMVAAGGHBKSZ-LZQRVENASA-N
XLogP0.05
TPSA280.66 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 50.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
CID 89106746
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;(2S)-2-aminopentanedioic acid
CID 157154468
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine
CID 3045698
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
CID 67111402
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 175567301
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine?
The IUPAC name of (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine (CID 89106857) is (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine.
What is the SMILES notation for (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine?
The canonical SMILES for (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine is NC(N)=NCCC[C@H](N)C(=O)O.NCCc1ccccc1.N[C@@H](CCC(=O)O)C(=O)Oc1ccc(CC(=O)O)cc1.
What is the InChIKey of (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine?
The InChIKey is NHNMVAAGGHBKSZ-LZQRVENASA-N. The full InChI is InChI=1S/C13H15NO6.C8H11N.C6H14N4O2/c14-10(5-6-11(15)16)13(19)20-9-3-1-8(2-4-9)7-12(17)18;9-7-6-8-4-2-1-3-5-8;7-4(5(11)12)2-1-3-10-6(8)9/h1-4,10H,5-7,14H2,(H,15,16)(H,17,18);1-5H,6-7,9H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-;;4-/m0.0/s1.
What are the key properties of (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine?
(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine has a molecular weight of 576.65 g/mol, XLogP of 0.05, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine is sourced from PubChem (CID 89106857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).