(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C17H23N3O3 — CID 7019085

IUPAC(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1
InChIKeyBVRPESWOSNFUCJ-LKTVYLICSA-N
MW317.39 g/mol
LogP1.65
Rot. Bonds7

About (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 7019085) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID7019085
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1
InChIKeyBVRPESWOSNFUCJ-LKTVYLICSA-N
XLogP1.65
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 7019085) is (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BVRPESWOSNFUCJ-LKTVYLICSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 7019085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).