(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine

C18H29N3O6 — CID 122173587

IUPAC(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine
SMILESCCNCC.N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H18N2O6.C4H11N/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8;1-3-5-4-2/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22);5H,3-4H2,1-2H3/t10-,11-;/m0./s1
InChIKeyLBDWQPKSJKBFRR-ACMTZBLWSA-N
MW383.45 g/mol
LogP0.31
Rot. Bonds10

About (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine

(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine (PubChem CID 122173587) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine
PubChem CID122173587
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Name(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine
SMILESCCNCC.N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H18N2O6.C4H11N/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8;1-3-5-4-2/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22);5H,3-4H2,1-2H3/t10-,11-;/m0./s1
InChIKeyLBDWQPKSJKBFRR-ACMTZBLWSA-N
XLogP0.31
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18220465
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 22699837
4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696672
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103870708
(2R)-2-(2-aminopentanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 103870745
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266403
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18220577
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264411
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266443
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18262819
4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18478083

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine?
The IUPAC name of (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine (CID 122173587) is (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine.
What is the SMILES notation for (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine?
The canonical SMILES for (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine is CCNCC.N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine?
The InChIKey is LBDWQPKSJKBFRR-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H18N2O6.C4H11N/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8;1-3-5-4-2/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22);5H,3-4H2,1-2H3/t10-,11-;/m0./s1.
What are the key properties of (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine?
(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine has a molecular weight of 383.45 g/mol, XLogP of 0.31, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine is sourced from PubChem (CID 122173587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).