methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate

C25H29N3O5 — CID 40592960

IUPACmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C25H29N3O5/c1-16(2)22(24(30)32-3)28-23(29)21(13-18-14-26-20-12-8-7-11-19(18)20)27-25(31)33-15-17-9-5-4-6-10-17/h4-12,14,16,21-22,26H,13,15H2,1-3H3,(H,27,31)(H,28,29)/t21-,22-/m0/s1
InChIKeyAHMPBSJZRVVBML-VXKWHMMOSA-N
MW451.52 g/mol
LogP3.32
Rot. Bonds9

About methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate (PubChem CID 40592960) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
PubChem CID40592960
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namemethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C25H29N3O5/c1-16(2)22(24(30)32-3)28-23(29)21(13-18-14-26-20-12-8-7-11-19(18)20)27-25(31)33-15-17-9-5-4-6-10-17/h4-12,14,16,21-22,26H,13,15H2,1-3H3,(H,27,31)(H,28,29)/t21-,22-/m0/s1
InChIKeyAHMPBSJZRVVBML-VXKWHMMOSA-N
XLogP3.32
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3257944
methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12821032
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate (CID 40592960) is methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate?
The InChIKey is AHMPBSJZRVVBML-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16(2)22(24(30)32-3)28-23(29)21(13-18-14-26-20-12-8-7-11-19(18)20)27-25(31)33-15-17-9-5-4-6-10-17/h4-12,14,16,21-22,26H,13,15H2,1-3H3,(H,27,31)(H,28,29)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate has a molecular weight of 451.52 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 40592960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).