(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid

C27H38N4O7 — CID 86584072

IUPAC(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)O
InChIInChI=1S/C27H38N4O7/c1-19(32)29-23(26(35)36)16-28-25(34)22-8-5-13-31(17-22)24(33)10-9-20-11-14-30(15-12-20)27(37)38-18-21-6-3-2-4-7-21/h2-4,6-7,20,22-23H,5,8-18H2,1H3,(H,28,34)(H,29,32)(H,35,36)/t22-,23+/m1/s1
InChIKeyFWNSMLIGZRLDLB-PKTZIBPZSA-N
MW530.62 g/mol
LogP1.76
Rot. Bonds10

About (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 86584072) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID86584072
Molecular FormulaC27H38N4O7
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Name(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)O
InChIInChI=1S/C27H38N4O7/c1-19(32)29-23(26(35)36)16-28-25(34)22-8-5-13-31(17-22)24(33)10-9-20-11-14-30(15-12-20)27(37)38-18-21-6-3-2-4-7-21/h2-4,6-7,20,22-23H,5,8-18H2,1H3,(H,28,34)(H,29,32)(H,35,36)/t22-,23+/m1/s1
InChIKeyFWNSMLIGZRLDLB-PKTZIBPZSA-N
XLogP1.76
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70110036
2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid
CID 70111160
2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
tert-butyl 4-[3-[(3R)-3-[[3-ethoxy-3-oxo-2-(phenylmethoxymethyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70094455
benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 59038485
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
benzyl (3R)-3-[(2-amino-3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate
CID 67778403
tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-(2-phenylethoxycarbonyl)but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 18738210
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid
CID 70110599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 86584072) is (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid is CC(=O)N[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is FWNSMLIGZRLDLB-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-19(32)29-23(26(35)36)16-28-25(34)22-8-5-13-31(17-22)24(33)10-9-20-11-14-30(15-12-20)27(37)38-18-21-6-3-2-4-7-21/h2-4,6-7,20,22-23H,5,8-18H2,1H3,(H,28,34)(H,29,32)(H,35,36)/t22-,23+/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 530.62 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 86584072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).