(2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H28N4O6 — CID 69036637

IUPAC(2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCOC(=O)N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(N)=O
InChIInChI=1S/C21H28N4O6/c1-2-3-10-31-21(30)25-16(19(22)27)8-9-18(26)24-17(20(28)29)11-13-12-23-15-7-5-4-6-14(13)15/h4-7,12,16-17,23H,2-3,8-11H2,1H3,(H2,22,27)(H,24,26)(H,25,30)(H,28,29)/t16-,17-/m1/s1
InChIKeyFHSRMVVVKCIICW-IAGOWNOFSA-N
MW432.48 g/mol
LogP1.44
Rot. Bonds12

About (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 69036637) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID69036637
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name(2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCOC(=O)N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(N)=O
InChIInChI=1S/C21H28N4O6/c1-2-3-10-31-21(30)25-16(19(22)27)8-9-18(26)24-17(20(28)29)11-13-12-23-15-7-5-4-6-14(13)15/h4-7,12,16-17,23H,2-3,8-11H2,1H3,(H2,22,27)(H,24,26)(H,25,30)(H,28,29)/t16-,17-/m1/s1
InChIKeyFHSRMVVVKCIICW-IAGOWNOFSA-N
XLogP1.44
TPSA163.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
2-(2-ethylhexoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 174207128
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
(2S)-2-[[(4S)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141210612
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 69036637) is (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCCCOC(=O)N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(N)=O.
What is the InChIKey of (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FHSRMVVVKCIICW-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-2-3-10-31-21(30)25-16(19(22)27)8-9-18(26)24-17(20(28)29)11-13-12-23-15-7-5-4-6-14(13)15/h4-7,12,16-17,23H,2-3,8-11H2,1H3,(H2,22,27)(H,24,26)(H,25,30)(H,28,29)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 432.48 g/mol, XLogP of 1.44, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 69036637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).