(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid

C24H37N3O7 — CID 11329087

IUPAC(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
SMILESC[C@@H](CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H37N3O7/c1-17(26-23(32)33-16-18-10-6-5-7-11-18)14-20(28)27-19(15-21(29)30)12-8-9-13-25-22(31)34-24(2,3)4/h5-7,10-11,17,19H,8-9,12-16H2,1-4H3,(H,25,31)(H,26,32)(H,27,28)(H,29,30)/t17-,19-/m0/s1
InChIKeyZYNFBWYQQZGDPD-HKUYNNGSSA-N
MW479.57 g/mol
LogP3.35
Rot. Bonds13

About (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid

(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid (PubChem CID 11329087) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
PubChem CID11329087
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
SMILESC[C@@H](CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H37N3O7/c1-17(26-23(32)33-16-18-10-6-5-7-11-18)14-20(28)27-19(15-21(29)30)12-8-9-13-25-22(31)34-24(2,3)4/h5-7,10-11,17,19H,8-9,12-16H2,1-4H3,(H,25,31)(H,26,32)(H,27,28)(H,29,30)/t17-,19-/m0/s1
InChIKeyZYNFBWYQQZGDPD-HKUYNNGSSA-N
XLogP3.35
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid
CID 11297127
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
benzyl (2S)-2-[[(3R)-3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11802275
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid?
The IUPAC name of (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid (CID 11329087) is (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid.
What is the SMILES notation for (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid?
The canonical SMILES for (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid is C[C@@H](CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid?
The InChIKey is ZYNFBWYQQZGDPD-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H37N3O7/c1-17(26-23(32)33-16-18-10-6-5-7-11-18)14-20(28)27-19(15-21(29)30)12-8-9-13-25-22(31)34-24(2,3)4/h5-7,10-11,17,19H,8-9,12-16H2,1-4H3,(H,25,31)(H,26,32)(H,27,28)(H,29,30)/t17-,19-/m0/s1.
What are the key properties of (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid?
(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid has a molecular weight of 479.57 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid is sourced from PubChem (CID 11329087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).