(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid

C27H36N4O4 — CID 139464096

IUPAC(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C27H36N4O4/c32-26(33)24(30-27(34)35-19-20-7-2-1-3-8-20)15-18-31(23-13-14-23)17-5-4-10-22-12-11-21-9-6-16-28-25(21)29-22/h1-3,7-8,11-12,23-24H,4-6,9-10,13-19H2,(H,28,29)(H,30,34)(H,32,33)/t24-/m0/s1
InChIKeyMEAISWWPQBKPLR-DEOSSOPVSA-N
MW480.61 g/mol
LogP4.00
Rot. Bonds13

About (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 139464096) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID139464096
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C27H36N4O4/c32-26(33)24(30-27(34)35-19-20-7-2-1-3-8-20)15-18-31(23-13-14-23)17-5-4-10-22-12-11-21-9-6-16-28-25(21)29-22/h1-3,7-8,11-12,23-24H,4-6,9-10,13-19H2,(H,28,29)(H,30,34)(H,32,33)/t24-/m0/s1
InChIKeyMEAISWWPQBKPLR-DEOSSOPVSA-N
XLogP4.00
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463603
4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463314
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463789
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463549
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid
CID 139464199
(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139464240
methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate
CID 151277281
2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid
CID 134500237
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 139464395
2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464643
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139467801
2-[(3-fluorophenyl)methoxycarbonylamino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660672

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 139464096) is (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is MEAISWWPQBKPLR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N4O4/c32-26(33)24(30-27(34)35-19-20-7-2-1-3-8-20)15-18-31(23-13-14-23)17-5-4-10-22-12-11-21-9-6-16-28-25(21)29-22/h1-3,7-8,11-12,23-24H,4-6,9-10,13-19H2,(H,28,29)(H,30,34)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 139464096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).