(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

C20H29N3O8 — CID 102436642

IUPAC(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
SMILESCOc1ccc(COC(=O)[C@H](CCCCN)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H29N3O8/c1-30-14-7-5-13(6-8-14)12-31-19(28)16(4-2-3-11-21)23-20(29)22-15(18(26)27)9-10-17(24)25/h5-8,15-16H,2-4,9-12,21H2,1H3,(H,24,25)(H,26,27)(H2,22,23,29)/t15-,16-/m0/s1
InChIKeyQPKPWRXNLVFFFY-HOTGVXAUSA-N
MW439.47 g/mol
LogP0.85
Rot. Bonds14

About (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 102436642) has the molecular formula C20H29N3O8 and a molecular weight of 439.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
PubChem CID102436642
Molecular FormulaC20H29N3O8
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Name(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
SMILESCOc1ccc(COC(=O)[C@H](CCCCN)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H29N3O8/c1-30-14-7-5-13(6-8-14)12-31-19(28)16(4-2-3-11-21)23-20(29)22-15(18(26)27)9-10-17(24)25/h5-8,15-16H,2-4,9-12,21H2,1H3,(H,24,25)(H,26,27)(H2,22,23,29)/t15-,16-/m0/s1
InChIKeyQPKPWRXNLVFFFY-HOTGVXAUSA-N
XLogP0.85
TPSA177.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 67229570
(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10746994
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 10197529
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
CID 134210611
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19952114
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 142867656
(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid
CID 126702215
(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (CID 102436642) is (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is COc1ccc(COC(=O)[C@H](CCCCN)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
The InChIKey is QPKPWRXNLVFFFY-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H29N3O8/c1-30-14-7-5-13(6-8-14)12-31-19(28)16(4-2-3-11-21)23-20(29)22-15(18(26)27)9-10-17(24)25/h5-8,15-16H,2-4,9-12,21H2,1H3,(H,24,25)(H,26,27)(H2,22,23,29)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 439.47 g/mol, XLogP of 0.85, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 102436642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).