2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid

C18H24N2O8 — CID 159507037

IUPAC2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
SMILESO=C(O)CC(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H24N2O8/c21-15(22)10-14(17(25)26)20-13(16(23)24)8-4-5-9-19-18(27)28-11-12-6-2-1-3-7-12/h1-3,6-7,13-14,20H,4-5,8-11H2,(H,19,27)(H,21,22)(H,23,24)(H,25,26)/t13-,14?/m0/s1
InChIKeyWYJUZXLQFVJTAD-LSLKUGRBSA-N
MW396.40 g/mol
LogP1.05
Rot. Bonds13

About 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid

2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid (PubChem CID 159507037) has the molecular formula C18H24N2O8 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
PubChem CID159507037
Molecular FormulaC18H24N2O8
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
SMILESO=C(O)CC(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H24N2O8/c21-15(22)10-14(17(25)26)20-13(16(23)24)8-4-5-9-19-18(27)28-11-12-6-2-1-3-7-12/h1-3,6-7,13-14,20H,4-5,8-11H2,(H,19,27)(H,21,22)(H,23,24)(H,25,26)/t13-,14?/m0/s1
InChIKeyWYJUZXLQFVJTAD-LSLKUGRBSA-N
XLogP1.05
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid (CID 159507037) is 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid is O=C(O)CC(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid?
The InChIKey is WYJUZXLQFVJTAD-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H24N2O8/c21-15(22)10-14(17(25)26)20-13(16(23)24)8-4-5-9-19-18(27)28-11-12-6-2-1-3-7-12/h1-3,6-7,13-14,20H,4-5,8-11H2,(H,19,27)(H,21,22)(H,23,24)(H,25,26)/t13-,14?/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid?
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid has a molecular weight of 396.40 g/mol, XLogP of 1.05, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid is sourced from PubChem (CID 159507037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).