(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid

C21H33N3O6 — CID 18607807

IUPAC(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)[C@@H](N)CC(=O)O
InChIInChI=1S/C21H33N3O6/c1-21(2,3)30-20(28)24-17(16(22)13-18(25)26)11-7-8-12-23-19(27)29-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,7-8,11-14,22H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t16-,17-/m0/s1
InChIKeyKOAZDQHKXJBQKL-IRXDYDNUSA-N
MW423.51 g/mol
LogP2.78
Rot. Bonds11

About (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid

(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid (PubChem CID 18607807) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
PubChem CID18607807
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)[C@@H](N)CC(=O)O
InChIInChI=1S/C21H33N3O6/c1-21(2,3)30-20(28)24-17(16(22)13-18(25)26)11-7-8-12-23-19(27)29-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,7-8,11-14,22H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t16-,17-/m0/s1
InChIKeyKOAZDQHKXJBQKL-IRXDYDNUSA-N
XLogP2.78
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.78
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

benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid?
The IUPAC name of (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid (CID 18607807) is (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid.
What is the SMILES notation for (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid?
The canonical SMILES for (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid?
The InChIKey is KOAZDQHKXJBQKL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-21(2,3)30-20(28)24-17(16(22)13-18(25)26)11-7-8-12-23-19(27)29-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,7-8,11-14,22H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid?
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid has a molecular weight of 423.51 g/mol, XLogP of 2.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid is sourced from PubChem (CID 18607807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).